AM1 Sparkle modeling of Er(III) and Ce(III) coordination compounds

The recently defined Sparkle/AM1 model is now extended to Er(III) and Ce(III). For the thirty-seven cerium(III) complexes and thirty-nine erbium(III) complexes considered, the Sparkle/AM1 unsigned mean error, for all interatomic distances between the Ln(III) ion and the ligand atoms of the first sphere of coordination, is 0.08 and 0.06 Å, a level of accuracy comparable to present day ab initio/ECP geometries, while being hundreds of times faster. Thus, Sparkle/AM1 model may prove useful for luminescent complex design.